4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate

C122H111O45S15-15 — CID 170529004

IUPAC4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C122H126O45S15/c1-3-79(81-6-36-109(37-7-81)169(126,127)128)65-96(83-10-40-111(41-11-83)171(132,133)134)67-98(85-14-44-113(45-15-85)173(138,139)140)69-100(87-18-48-115(49-19-87)175(144,145)146)71-102(89-22-52-117(53-23-89)177(150,151)152)73-104(91-26-56-119(57-27-91)179(156,157)158)75-106(93-30-60-121(61-31-93)181(162,163)164)77-107(94-32-62-122(63-33-94)182(165,166)167)76-105(92-28-58-120(59-29-92)180(159,160)161)74-103(90-24-54-118(55-25-90)178(153,154)155)72-101(88-20-50-116(51-21-88)176(147,148)149)70-99(86-16-46-114(47-17-86)174(141,142)143)68-97(84-12-42-112(43-13-84)172(135,136)137)66-95(82-8-38-110(39-9-82)170(129,130)131)64-78(2)80-4-34-108(35-5-80)168(123,124)125/h4-63,78-79,95-107H,3,64-77H2,1-2H3,(H,123,124,125)(H,126,127,128)(H,129,130,131)(H,132,133,134)(H,135,136,137)(H,138,139,140)(H,141,142,143)(H,144,145,146)(H,147,148,149)(H,150,151,152)(H,153,154,155)(H,156,157,158)(H,159,160,161)(H,162,163,164)(H,165,166,167)/p-15
InChIKeyZGVWXQXFOJMDOA-UHFFFAOYSA-A
MW2778.19 g/mol
LogP17.20
Rot. Bonds59

About 4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate

4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate (PubChem CID 170529004) has the molecular formula C122H111O45S15-15 and a molecular weight of 2778.19 g/mol. Its IUPAC name is 4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate.

Molecular Properties

Compound Name4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
PubChem CID170529004
Molecular FormulaC122H111O45S15-15
Molecular Weight2778.19 g/mol
Exact Mass2775.23
IUPAC Name4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C122H126O45S15/c1-3-79(81-6-36-109(37-7-81)169(126,127)128)65-96(83-10-40-111(41-11-83)171(132,133)134)67-98(85-14-44-113(45-15-85)173(138,139)140)69-100(87-18-48-115(49-19-87)175(144,145)146)71-102(89-22-52-117(53-23-89)177(150,151)152)73-104(91-26-56-119(57-27-91)179(156,157)158)75-106(93-30-60-121(61-31-93)181(162,163)164)77-107(94-32-62-122(63-33-94)182(165,166)167)76-105(92-28-58-120(59-29-92)180(159,160)161)74-103(90-24-54-118(55-25-90)178(153,154)155)72-101(88-20-50-116(51-21-88)176(147,148)149)70-99(86-16-46-114(47-17-86)174(141,142)143)68-97(84-12-42-112(43-13-84)172(135,136)137)66-95(82-8-38-110(39-9-82)170(129,130)131)64-78(2)80-4-34-108(35-5-80)168(123,124)125/h4-63,78-79,95-107H,3,64-77H2,1-2H3,(H,123,124,125)(H,126,127,128)(H,129,130,131)(H,132,133,134)(H,135,136,137)(H,138,139,140)(H,141,142,143)(H,144,145,146)(H,147,148,149)(H,150,151,152)(H,153,154,155)(H,156,157,158)(H,159,160,161)(H,162,163,164)(H,165,166,167)/p-15
InChIKeyZGVWXQXFOJMDOA-UHFFFAOYSA-A
XLogP17.20
TPSA858.00 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds59
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002778.19
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate?
The IUPAC name of 4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate (CID 170529004) is 4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate.
What is the SMILES notation for 4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate?
The canonical SMILES for 4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate is CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate?
The InChIKey is ZGVWXQXFOJMDOA-UHFFFAOYSA-A. The full InChI is InChI=1S/C122H126O45S15/c1-3-79(81-6-36-109(37-7-81)169(126,127)128)65-96(83-10-40-111(41-11-83)171(132,133)134)67-98(85-14-44-113(45-15-85)173(138,139)140)69-100(87-18-48-115(49-19-87)175(144,145)146)71-102(89-22-52-117(53-23-89)177(150,151)152)73-104(91-26-56-119(57-27-91)179(156,157)158)75-106(93-30-60-121(61-31-93)181(162,163)164)77-107(94-32-62-122(63-33-94)182(165,166)167)76-105(92-28-58-120(59-29-92)180(159,160)161)74-103(90-24-54-118(55-25-90)178(153,154)155)72-101(88-20-50-116(51-21-88)176(147,148)149)70-99(86-16-46-114(47-17-86)174(141,142)143)68-97(84-12-42-112(43-13-84)172(135,136)137)66-95(82-8-38-110(39-9-82)170(129,130)131)64-78(2)80-4-34-108(35-5-80)168(123,124)125/h4-63,78-79,95-107H,3,64-77H2,1-2H3,(H,123,124,125)(H,126,127,128)(H,129,130,131)(H,132,133,134)(H,135,136,137)(H,138,139,140)(H,141,142,143)(H,144,145,146)(H,147,148,149)(H,150,151,152)(H,153,154,155)(H,156,157,158)(H,159,160,161)(H,162,163,164)(H,165,166,167)/p-15.
What are the key properties of 4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate?
4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate has a molecular weight of 2778.19 g/mol, XLogP of 17.20, 59 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate is sourced from PubChem (CID 170529004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).