CID 131866208

C18H14Na3O10S3 — CID 131866208

IUPAC—
SMILESCCOc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.[Na].[Na].[Na]
InChIInChI=1S/C18H14O10S3.3Na/c1-2-28-13-7-14(29(19,20)21)10-5-6-12-16(31(25,26)27)8-15(30(22,23)24)11-4-3-9(13)17(10)18(11)12;;;/h3-8H,2H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;
InChIKeySFBZBLYBSVLSIK-UHFFFAOYSA-N
MW555.47 g/mol
LogP1.58
Rot. Bonds5

About CID 131866208

CID 131866208 (PubChem CID 131866208) has the molecular formula C18H14Na3O10S3 and a molecular weight of 555.47 g/mol.

Molecular Properties

Compound NameCID 131866208
PubChem CID131866208
Molecular FormulaC18H14Na3O10S3
Molecular Weight555.47 g/mol
Exact Mass554.94
IUPAC Name—
SMILESCCOc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.[Na].[Na].[Na]
InChIInChI=1S/C18H14O10S3.3Na/c1-2-28-13-7-14(29(19,20)21)10-5-6-12-16(31(25,26)27)8-15(30(22,23)24)11-4-3-9(13)17(10)18(11)12;;;/h3-8H,2H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;
InChIKeySFBZBLYBSVLSIK-UHFFFAOYSA-N
XLogP1.58
TPSA172.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.47
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
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8-propanoyloxypyrene-1,3,6-trisulfonic acid
CID 102160903
3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt
CID 131866207
8-hexanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178861
8-undecanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178866
CID 87275188
CID 87275188
4-amino-2,5-diethoxybenzenesulfonic acid
CID 23355528
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
8-hexadecoxypyrene-1,3,6-trisulfonate
CID 4520051
5-amino-2-ethoxy-3-methoxybenzenesulfonic acid
CID 139685877
3-acetyloxypyrene-1-sulfonic acid
CID 121321398
5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid
CID 102442046

Frequently Asked Questions

What is the IUPAC name of CID 131866208?
The IUPAC name of CID 131866208 (CID 131866208) is not available.
What is the SMILES notation for CID 131866208?
The canonical SMILES for CID 131866208 is CCOc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43.[Na].[Na].[Na].
What is the InChIKey of CID 131866208?
The InChIKey is SFBZBLYBSVLSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O10S3.3Na/c1-2-28-13-7-14(29(19,20)21)10-5-6-12-16(31(25,26)27)8-15(30(22,23)24)11-4-3-9(13)17(10)18(11)12;;;/h3-8H,2H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;.
What are the key properties of CID 131866208?
CID 131866208 has a molecular weight of 555.47 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131866208 is sourced from PubChem (CID 131866208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).