3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid

C50H55BrO12S2 — CID 167648240

IUPAC3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid
SMILESC.O=C(O)c1cccc(CCc2cc(CO)cc(CO)c2)c1.O=C(O)c1cccc(S)c1.O=C(O)c1cccc(SCc2cc(CO)cc(CO)c2)c1.OCc1cc(CO)cc(CBr)c1
InChIInChI=1S/C17H18O4.C16H16O4S.C9H11BrO2.C7H6O2S.CH4/c18-10-14-6-13(7-15(8-14)11-19)5-4-12-2-1-3-16(9-12)17(20)21;17-8-11-4-12(9-18)6-13(5-11)10-21-15-3-1-2-14(7-15)16(19)20;10-4-7-1-8(5-11)3-9(2-7)6-12;8-7(9)5-2-1-3-6(10)4-5;/h1-3,6-9,18-19H,4-5,10-11H2,(H,20,21);1-7,17-18H,8-10H2,(H,19,20);1-3,11-12H,4-6H2;1-4,10H,(H,8,9);1H4
InChIKeyQEPLEEAMFXPSAQ-UHFFFAOYSA-N
MW992.02 g/mol
LogP8.69
Rot. Bonds16

About 3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid

3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid (PubChem CID 167648240) has the molecular formula C50H55BrO12S2 and a molecular weight of 992.02 g/mol. Its IUPAC name is 3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid
PubChem CID167648240
Molecular FormulaC50H55BrO12S2
Molecular Weight992.02 g/mol
Exact Mass990.23
IUPAC Name3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid
SMILESC.O=C(O)c1cccc(CCc2cc(CO)cc(CO)c2)c1.O=C(O)c1cccc(S)c1.O=C(O)c1cccc(SCc2cc(CO)cc(CO)c2)c1.OCc1cc(CO)cc(CBr)c1
InChIInChI=1S/C17H18O4.C16H16O4S.C9H11BrO2.C7H6O2S.CH4/c18-10-14-6-13(7-15(8-14)11-19)5-4-12-2-1-3-16(9-12)17(20)21;17-8-11-4-12(9-18)6-13(5-11)10-21-15-3-1-2-14(7-15)16(19)20;10-4-7-1-8(5-11)3-9(2-7)6-12;8-7(9)5-2-1-3-6(10)4-5;/h1-3,6-9,18-19H,4-5,10-11H2,(H,20,21);1-7,17-18H,8-10H2,(H,19,20);1-3,11-12H,4-6H2;1-4,10H,(H,8,9);1H4
InChIKeyQEPLEEAMFXPSAQ-UHFFFAOYSA-N
XLogP8.69
TPSA233.28 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500992.02
LogP ≤ 58.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 105402276
3-[(4-iodophenyl)methylsulfanyl]benzoic acid
CID 65498974
3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid
CID 142913600
4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid
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CID 21139471
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
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3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-bromopiperidine-2,6-dione;3-[3-(hydroxymethyl)phenyl]sulfanylpiperidine-2,6-dione;3-sulfanylbenzoic acid;(3-sulfanylphenyl)methanol
CID 160750202
1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
CID 141311973
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid?
The IUPAC name of 3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid (CID 167648240) is 3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid.
What is the SMILES notation for 3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid?
The canonical SMILES for 3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid is C.O=C(O)c1cccc(CCc2cc(CO)cc(CO)c2)c1.O=C(O)c1cccc(S)c1.O=C(O)c1cccc(SCc2cc(CO)cc(CO)c2)c1.OCc1cc(CO)cc(CBr)c1.
What is the InChIKey of 3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid?
The InChIKey is QEPLEEAMFXPSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4.C16H16O4S.C9H11BrO2.C7H6O2S.CH4/c18-10-14-6-13(7-15(8-14)11-19)5-4-12-2-1-3-16(9-12)17(20)21;17-8-11-4-12(9-18)6-13(5-11)10-21-15-3-1-2-14(7-15)16(19)20;10-4-7-1-8(5-11)3-9(2-7)6-12;8-7(9)5-2-1-3-6(10)4-5;/h1-3,6-9,18-19H,4-5,10-11H2,(H,20,21);1-7,17-18H,8-10H2,(H,19,20);1-3,11-12H,4-6H2;1-4,10H,(H,8,9);1H4.
What are the key properties of 3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid?
3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid has a molecular weight of 992.02 g/mol, XLogP of 8.69, 16 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid is sourced from PubChem (CID 167648240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).